ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate

C19H20ClN3O5 — CID 55917043

IUPACethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C19H20ClN3O5/c1-3-22(14-7-5-6-13(10-14)19(25)28-4-2)12-18(24)21-17-9-8-15(23(26)27)11-16(17)20/h5-11H,3-4,12H2,1-2H3,(H,21,24)
InChIKeyZWXWSEIKRNMZFT-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.89
Rot. Bonds8

About ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate

ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate (PubChem CID 55917043) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate
PubChem CID55917043
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC Nameethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C19H20ClN3O5/c1-3-22(14-7-5-6-13(10-14)19(25)28-4-2)12-18(24)21-17-9-8-15(23(26)27)11-16(17)20/h5-11H,3-4,12H2,1-2H3,(H,21,24)
InChIKeyZWXWSEIKRNMZFT-UHFFFAOYSA-N
XLogP3.89
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
CID 30305481
ethyl 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]benzoate
CID 55916659
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29338579
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 41197594
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656646
N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9288060
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100540686
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate?
The IUPAC name of ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate (CID 55917043) is ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate is CCOC(=O)c1cccc(N(CC)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate?
The InChIKey is ZWXWSEIKRNMZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-3-22(14-7-5-6-13(10-14)19(25)28-4-2)12-18(24)21-17-9-8-15(23(26)27)11-16(17)20/h5-11H,3-4,12H2,1-2H3,(H,21,24).
What are the key properties of ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate?
ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate has a molecular weight of 405.84 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate is sourced from PubChem (CID 55917043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).